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Journal of Chemical Theory and Computation|November 18, 2015
Structural Ensembles of Intrinsically Disordered Proteins Depend Strongly on Force Field: A Comparison to ExperimentSarah Rauscher, Vytautas Gapsys, Michal J Gajda, et al.Journal of Chemical Information and Modeling|March 30, 2022
GROMACS in the Cloud: A Global Supercomputer to Speed Up Alchemical Drug DesignCarsten Kutzner, Christian Kniep, Austin Cherian, et al.Journal of Chemical Information and Modeling|February 22, 2022
Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug DesignVytautas Gapsys, David F Hahn, Gary Tresadern, et al.Communications Chemistry|April 27, 2023
Automated relative binding free energy calculations from SMILES to ΔΔGJ Harry Moore, Christian Margreitter, Jon Paul Janet, et al.Communications Chemistry|January 25, 2023
Accurate absolute free energies for ligand-protein binding based on non-equilibrium approachesVytautas Gapsys, Ahmet Yildirim, Matteo Aldeghi, et al.Journal of Chemical Theory and Computation|May 31, 2018
Consistent Prediction of Mutation Effect on Drug Binding in HIV-1 Protease Using Alchemical CalculationsTomas Bastys, Vytautas Gapsys, Nadezhda T Doncheva, et al.Journal of Computer-Aided Molecular Design|November 3, 2019
Performance evaluation of molecular docking and free energy calculations protocols using the D3R Grand Challenge 4 datasetEddy Elisée, Vytautas Gapsys, Nawel Mele, et al.Journal of Chemical Information and Modeling|June 30, 2025
Quantification of the Impact of Structure Quality on Predicted Binding Free Energy AccuracySudarshan Behera, David F Hahn, Carter J Wilson, et al.Chemical Science|June 4, 2021
Large scale relative protein ligand binding affinities using non-equilibrium alchemyVytautas Gapsys, Laura Pérez-Benito, Matteo Aldeghi, et al.Retrovirology|May 21, 2020
Non-active site mutants of HIV-1 protease influence resistance and sensitisation towards protease inhibitorsTomas Bastys, Vytautas Gapsys, Hauke Walter, et al.Pageof 21